3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile

C18H22N6 — CID 171327132

IUPAC3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCCNc1nc(C)cc(N2CCN(c3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C18H22N6/c1-3-20-18-21-14(2)11-17(22-18)24-9-7-23(8-10-24)16-6-4-5-15(12-16)13-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeySMSDAOAQBDOMHF-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.42
Rot. Bonds4

About 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile

3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 171327132) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID171327132
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCCNc1nc(C)cc(N2CCN(c3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C18H22N6/c1-3-20-18-21-14(2)11-17(22-18)24-9-7-23(8-10-24)16-6-4-5-15(12-16)13-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeySMSDAOAQBDOMHF-UHFFFAOYSA-N
XLogP2.42
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
CID 171334594
3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 155981378
4-methyl-N-pentyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922177
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914293
3-[2-(ethylamino)-6-methylpyrimidin-4-yl]oxybenzonitrile
CID 80863077
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
1-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperidin-4-ol
CID 80764678
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
4-methyl-6-(4-phenylpiperazin-1-yl)-N-(3-phenylpropyl)pyrimidin-2-amine
CID 112922173
4-[2-(ethylamino)-6-methylpyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 70702726
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 56699104

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 171327132) is 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile is CCNc1nc(C)cc(N2CCN(c3cccc(C#N)c3)CC2)n1.
What is the InChIKey of 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is SMSDAOAQBDOMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-3-20-18-21-14(2)11-17(22-18)24-9-7-23(8-10-24)16-6-4-5-15(12-16)13-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile?
3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171327132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).